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3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide

Formula:C19H22N10O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.
MolName3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide
MolecularFormulaC19H22N10O4
SmilesNC(COc1ccc(/C=N\NC(c2c(CN3CCCC3)nnn2-c2nonc2N)=O)cc1)=O
InChIInChI=1S/C19H22N10O4/c20-15(30)11-32-13-5-3-12(4-6-13)9-22-24-19(31)16-14(10-28-7-1-2-8-28)23-27-29(16)18-17(21)25-33-26-18/h3-6,9H,1-2,7-8,10-11H2,(H2,20,30)(H2,21,25)(H,24,31)
InChIKSEUOYQDMLFINKO-UHFFFAOYSA-N
TotalMolweight454.45
Molweight454.45
MonoisotopicMass454.18255
CLogP0.8255
CLogS-1.521
H Acceptors14
H Donors3
TotalSurfaceArea344.83
Relative PSA0.4582
PolarSurfaceArea192.67
Druglikeness3.4223
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.54545
Fragments1
Non HAtoms33
NonCHAtoms14
Electronegative Atoms14
Rotatable Bond9
Rings Closures4
Small Rings4
Aromatic Rings3
Aromatic Atoms16
Sp3Atoms8
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens5
BasicNitrogens1
StereoCon

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